IJM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | N14 | sing | 1.29Å | 1.35Å | Aromatic |
| N13 | N12 | doub | 1.29Å | 1.32Å | Aromatic |
| N14 | C10 | sing | 1.35Å | 1.36Å | Aromatic |
| N12 | N11 | sing | 1.29Å | 1.34Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.48Å | 1.52Å | |
| C08 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| O26 | C02 | doub | 1.21Å | 1.26Å | |
| C06 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.53Å | |
| C16 | C17 | sing | 1.51Å | 1.55Å | |
| N04 | C05 | sing | 1.36Å | 1.49Å | |
| N04 | C03 | sing | 1.37Å | 1.48Å | |
| F19 | C17 | sing | 1.40Å | 1.37Å | |
| C05 | C21 | doub | 1.38Å | 1.53Å | |
| C02 | C03 | sing | 1.47Å | 1.53Å | |
| C02 | O01 | sing | 1.35Å | 1.27Å | |
| F18 | C17 | sing | 1.40Å | 1.37Å | |
| C17 | F20 | sing | 1.40Å | 1.37Å | |
| C03 | C22 | doub | 1.37Å | 1.53Å | |
| C21 | C24 | sing | 1.41Å | 1.48Å | |
| C22 | C24 | sing | 1.47Å | 1.48Å | |
| C22 | O23 | sing | 1.36Å | 1.39Å | |
| C24 | O25 | doub | 1.22Å | 1.19Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| O23 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | N13 | N12 | 109.8° | 109.1° |
| N13 | N14 | C10 | 106.3° | 107.0° |
| N13 | N14 | H141 | 126.9° | 126.4° |
| N13 | N12 | N11 | 109.2° | 109.6° |
| N14 | C10 | N11 | 108.1° | 106.4° |
| N14 | C10 | C09 | 127.6° | 126.8° |
| C10 | N14 | H141 | 126.8° | 126.5° |
| N12 | N11 | C10 | 106.7° | 107.9° |
| N11 | C10 | C09 | 124.3° | 126.8° |
| C10 | C09 | C08 | 120.4° | 120.0° |
| C10 | C09 | C15 | 118.8° | 120.0° |
| C09 | C08 | C07 | 119.7° | 120.0° |
| C08 | C09 | C15 | 120.8° | 120.0° |
| C09 | C08 | H081 | 120.2° | 120.0° |
| C08 | C07 | C06 | 119.2° | 120.0° |
| C08 | C07 | H071 | 120.4° | 120.0° |
| C07 | C08 | H081 | 120.2° | 120.0° |
| C09 | C15 | C16 | 120.4° | 120.0° |
| C09 | C15 | H151 | 119.8° | 120.0° |
| C07 | C06 | C16 | 121.2° | 120.0° |
| C07 | C06 | C05 | 120.3° | 120.0° |
| C06 | C07 | H071 | 120.4° | 120.0° |
| C15 | C16 | C06 | 118.7° | 120.0° |
| C15 | C16 | C17 | 118.2° | 120.0° |
| C16 | C15 | H151 | 119.8° | 120.0° |
| O26 | C02 | C03 | 118.5° | 120.0° |
| O26 | C02 | O01 | 120.3° | 120.0° |
| C16 | C06 | C05 | 118.4° | 120.0° |
| C06 | C16 | C17 | 123.1° | 120.0° |
| C06 | C05 | N04 | 124.5° | 119.4° |
| C06 | C05 | C21 | 115.4° | 119.4° |
| C16 | C17 | F19 | 110.0° | 109.5° |
| C16 | C17 | F18 | 107.7° | 109.5° |
| C16 | C17 | F20 | 114.4° | 109.4° |
| C05 | N04 | C03 | 118.8° | 121.8° |
| N04 | C05 | C21 | 120.1° | 121.2° |
| C05 | N04 | H041 | 120.6° | 119.0° |
| N04 | C03 | C02 | 117.3° | 119.7° |
| N04 | C03 | C22 | 120.5° | 120.5° |
| C03 | N04 | H041 | 120.6° | 119.2° |
| F19 | C17 | F18 | 108.5° | 109.5° |
| F19 | C17 | F20 | 105.5° | 109.5° |
| C05 | C21 | C24 | 121.0° | 119.3° |
| C05 | C21 | H211 | 119.5° | 120.3° |
| C03 | C02 | O01 | 121.2° | 120.0° |
| C02 | C03 | C22 | 122.2° | 119.8° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| F18 | C17 | F20 | 110.6° | 109.5° |
| C03 | C22 | C24 | 120.8° | 118.8° |
| C03 | C22 | O23 | 121.8° | 120.6° |
| C21 | C24 | C22 | 118.8° | 118.4° |
| C21 | C24 | O25 | 119.8° | 120.8° |
| C24 | C21 | H211 | 119.5° | 120.3° |
| C24 | C22 | O23 | 117.5° | 120.6° |
| C22 | C24 | O25 | 121.4° | 120.8° |
| C22 | O23 | H2 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | N14 | C10 | H141 | 180.0° | 179.6° |
| N14 | N13 | N12 | N11 | 0.4° | 0.3° |
| N13 | N14 | C10 | N11 | 1.1° | 0.4° |
| N13 | N14 | C10 | C09 | 178.0° | 179.8° |
| N12 | N13 | N14 | C10 | 0.5° | 0.5° |
| N13 | N12 | N11 | C10 | 1.0° | 0.0° |
| N12 | N13 | N14 | H141 | 179.5° | 179.9° |
| N14 | C10 | N11 | N12 | 1.3° | 0.2° |
| N14 | C10 | N11 | C09 | 177.0° | 179.7° |
| N14 | C10 | C09 | C08 | 27.9° | 0.3° |
| N14 | C10 | C09 | C15 | 154.8° | 179.8° |
| N12 | N11 | C10 | C09 | 178.3° | 180.0° |
| N11 | C10 | C09 | C08 | 148.5° | 180.0° |
| N11 | C10 | C09 | C15 | 28.8° | 0.1° |
| N11 | C10 | N14 | H141 | 178.9° | 180.0° |
| C10 | C09 | C08 | C15 | 177.3° | 180.0° |
| C10 | C09 | C08 | C07 | 178.6° | 180.0° |
| C10 | C09 | C15 | C16 | 178.0° | 180.0° |
| C10 | C09 | C08 | H081 | 1.4° | 0.0° |
| C10 | C09 | C15 | H151 | 2.0° | 0.0° |
| C09 | C10 | N14 | H141 | 2.0° | 0.2° |
| C09 | C08 | C07 | H081 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.3° | 0.0° |
| C08 | C09 | C15 | C16 | 0.7° | 0.1° |
| C09 | C08 | C07 | H071 | 179.7° | 179.9° |
| C08 | C09 | C15 | H151 | 179.3° | 180.0° |
| C07 | C08 | C09 | C15 | 1.3° | 0.0° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C16 | 1.4° | 0.1° |
| C08 | C07 | C06 | C05 | 178.5° | 179.8° |
| C09 | C15 | C16 | H151 | 180.0° | 179.9° |
| C09 | C15 | C16 | C06 | 1.0° | 0.1° |
| C09 | C15 | C16 | C17 | 178.8° | 179.8° |
| C15 | C09 | C08 | H081 | 178.7° | 179.9° |
| C07 | C06 | C16 | C15 | 2.0° | 0.1° |
| C07 | C06 | C16 | C05 | 177.1° | 179.8° |
| C07 | C06 | C16 | C17 | 179.7° | 179.8° |
| C07 | C06 | C05 | N04 | 74.6° | 66.5° |
| C07 | C06 | C05 | C21 | 106.6° | 113.8° |
| C06 | C07 | C08 | H081 | 179.7° | 179.9° |
| C15 | C16 | C06 | C17 | 177.7° | 179.7° |
| C15 | C16 | C06 | C05 | 179.2° | 179.7° |
| C15 | C16 | C17 | F19 | 14.6° | 114.1° |
| C15 | C16 | C17 | F18 | 132.7° | 125.8° |
| C15 | C16 | C17 | F20 | 104.0° | 5.8° |
| O26 | C02 | C03 | N04 | 2.5° | 0.5° |
| O26 | C02 | C03 | O01 | 178.3° | 179.8° |
| O26 | C02 | C03 | C22 | 178.3° | 179.8° |
| O26 | C02 | O01 | H1 | 0.0° | 0.2° |
| C16 | C06 | C05 | N04 | 108.2° | 113.3° |
| C06 | C16 | C17 | F19 | 163.1° | 66.2° |
| C16 | C06 | C05 | C21 | 70.5° | 66.3° |
| C06 | C16 | C17 | F18 | 45.0° | 53.8° |
| C06 | C16 | C17 | F20 | 78.3° | 173.8° |
| C16 | C06 | C07 | H071 | 178.6° | 179.9° |
| C06 | C16 | C15 | H151 | 179.0° | 180.0° |
| C05 | C06 | C16 | C17 | 3.1° | 0.1° |
| C06 | C05 | N04 | C21 | 178.7° | 179.6° |
| C06 | C05 | N04 | C03 | 179.6° | 179.7° |
| C06 | C05 | C21 | C24 | 178.8° | 180.0° |
| C05 | C06 | C07 | H071 | 1.5° | 0.2° |
| C06 | C05 | C21 | H211 | 1.2° | 0.1° |
| C06 | C05 | N04 | H041 | 0.4° | 0.3° |
| C16 | C17 | F19 | F18 | 117.6° | 120.0° |
| C16 | C17 | F19 | F20 | 123.9° | 120.0° |
| C16 | C17 | F18 | F20 | 125.7° | 120.0° |
| C17 | C16 | C15 | H151 | 1.2° | 0.3° |
| C05 | N04 | C03 | H041 | 180.0° | 180.0° |
| C05 | N04 | C03 | C02 | 179.3° | 180.0° |
| C05 | N04 | C03 | C22 | 1.5° | 0.3° |
| N04 | C05 | C21 | C24 | 0.0° | 0.4° |
| N04 | C05 | C21 | H211 | 180.0° | 179.8° |
| C03 | N04 | C05 | C21 | 0.9° | 0.0° |
| N04 | C03 | C02 | C22 | 179.2° | 179.7° |
| N04 | C03 | C02 | O01 | 179.2° | 179.7° |
| N04 | C03 | C22 | C24 | 1.3° | 0.3° |
| N04 | C03 | C22 | O23 | 180.0° | 179.8° |
| F19 | C17 | F18 | F20 | 115.3° | 120.0° |
| C05 | C21 | C24 | H211 | 180.0° | 179.9° |
| C05 | C21 | C24 | C22 | 0.2° | 0.4° |
| C05 | C21 | C24 | O25 | 179.7° | 179.7° |
| C21 | C05 | N04 | H041 | 179.1° | 179.9° |
| C02 | C03 | C22 | C24 | 179.6° | 180.0° |
| C02 | C03 | C22 | O23 | 0.9° | 0.0° |
| C02 | C03 | N04 | H041 | 0.7° | 0.0° |
| C03 | C02 | O01 | H1 | 178.3° | 180.0° |
| O01 | C02 | C03 | C22 | 0.0° | 0.0° |
| C03 | C22 | C24 | C21 | 0.4° | 0.1° |
| C03 | C22 | C24 | O23 | 178.7° | 180.0° |
| C03 | C22 | C24 | O25 | 179.7° | 180.0° |
| C22 | C03 | N04 | H041 | 178.5° | 179.7° |
| C03 | C22 | O23 | H2 | 179.1° | 180.0° |
| C21 | C24 | C22 | O25 | 179.9° | 179.9° |
| C21 | C24 | C22 | O23 | 179.1° | 179.9° |
| C22 | C24 | C21 | H211 | 179.8° | 179.8° |
| C24 | C22 | O23 | H2 | 0.4° | 0.0° |
| O23 | C22 | C24 | O25 | 1.0° | 0.0° |
| O25 | C24 | C21 | H211 | 0.3° | 0.2° |
| H071 | C07 | C08 | H081 | 0.3° | 0.1° |
